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Compound Detail

CHEMBL1527520

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O=C(O)C1Nc2c(O)cccc2C2C=CCC12

Basic Information

ChEMBL ID CHEMBL1527520
Phase Preclinical
Structure Type MOL
InChI Key VQPJWSZWDZNVOJ-UHFFFAOYSA-N
10
Targets
22
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

231.2
MW (Da)
1.93
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13NO3
MW 231.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.51

Activity Summary

IC50 21 meas. best 6.7
EC50 1 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
IC50 6.7 5.9833 200.0 3
Unchecked
CHEMBL612545
IC50 6.12 4.6717 754.3 6
NS3
CHEMBL1293269
IC50 5.46 5.46 3432.0 1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
IC50 5.3 5.185 4980.0 2
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
IC50 5.17 5.125 6844.0 2
Dual specificity protein phosphatase 6
CHEMBL5511
IC50 5.13 5.0133 7380.0 3
Envelope glycoprotein gp160
CHEMBL1293311
IC50 5.01 5.01 9860.0 1
Heat shock 70 kDa protein 1A
CHEMBL5460
IC50 5.01 5.01 9870.0 1
Unchecked
CHEMBL612545
EC50 4.65 4.65 22610.0 1
Glyceraldehyde-3-phosphate dehydrogenase
CHEMBL2284
IC50 4.32 4.32 47700.0 1
Heat shock cognate 71 kDa protein
CHEMBL1275223
IC50 4.21 4.21 62000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 200.0 nM 6.7 PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 503.0 nM 6.3 PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study.... -
Unchecked IC50 = 754.27 nM 6.12 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
NS3 IC50 = 3432.0 nM 5.46 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 4980.0 nM 5.3 PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 6844.0 nM 5.17 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Dual specificity protein phosphatase 6 IC50 = 7380.0 nM 5.13 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 8350.0 nM 5.08 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 8610.0 nM 5.07 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -
Dual specificity protein phosphatase 6 IC50 = 8500.0 nM 5.07 PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi... -
Heat shock 70 kDa protein 1A IC50 = 9870.0 nM 5.01 PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay f... -
Envelope glycoprotein gp160 IC50 = 9860.0 nM 5.01 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 11211.0 nM 4.95 PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluoresce... -
Dual specificity protein phosphatase 6 IC50 = 14600.0 nM 4.84 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -
Unchecked IC50 = 15472.0 nM 4.81 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Unchecked EC50 = 22610.0 nM 4.65 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 29370.0 nM 4.53 PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi... -
Glyceraldehyde-3-phosphate dehydrogenase IC50 = 47700.0 nM 4.32 PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confi... -
Unchecked IC50 = 48000.0 nM 4.32 Inhibition of FITC-labeled EZH2 (40 to 63 residues) (unknown origin)-His-SUMO ta... 37874947
Heat shock cognate 71 kDa protein IC50 = 62000.0 nM 4.21 PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. ... -

Literature References

PubMed DOI Target Context # Activities
37874947 10.1021/acs.jmedchem.3c01277 Tyrosine-protein phosphatase non-receptor type 1 1
37874947 10.1021/acs.jmedchem.3c01277 Tyrosine-protein phosphatase non-receptor type 5 1
37874947 10.1021/acs.jmedchem.3c01277 Tyrosine-protein phosphatase non-receptor type 7 1
37874947 10.1021/acs.jmedchem.3c01277 Receptor-type tyrosine-protein phosphatase R 1
37874947 10.1021/acs.jmedchem.3c01277 Unchecked 1

Data from ChEMBL 36 via Core Engine